1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one

C21H36N4O6 — CID 177357459

IUPAC1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one
SMILESCCC(=O)COCC(=O)N1CCN(C(=O)N2CCN(C(=O)COC(C)CC)CC2)CC1
InChIInChI=1S/C21H36N4O6/c1-4-17(3)31-16-20(28)23-8-12-25(13-9-23)21(29)24-10-6-22(7-11-24)19(27)15-30-14-18(26)5-2/h17H,4-16H2,1-3H3
InChIKeyDGCDJAHFORJFKG-UHFFFAOYSA-N
MW440.54 g/mol
LogP0.21
Rot. Bonds9

About 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one

1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one (PubChem CID 177357459) has the molecular formula C21H36N4O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one
PubChem CID177357459
Molecular FormulaC21H36N4O6
Molecular Weight440.54 g/mol
Exact Mass440.26
IUPAC Name1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one
SMILESCCC(=O)COCC(=O)N1CCN(C(=O)N2CCN(C(=O)COC(C)CC)CC2)CC1
InChIInChI=1S/C21H36N4O6/c1-4-17(3)31-16-20(28)23-8-12-25(13-9-23)21(29)24-10-6-22(7-11-24)19(27)15-30-14-18(26)5-2/h17H,4-16H2,1-3H3
InChIKeyDGCDJAHFORJFKG-UHFFFAOYSA-N
XLogP0.21
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one?
The IUPAC name of 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one (CID 177357459) is 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one.
What is the SMILES notation for 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one?
The canonical SMILES for 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one is CCC(=O)COCC(=O)N1CCN(C(=O)N2CCN(C(=O)COC(C)CC)CC2)CC1.
What is the InChIKey of 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one?
The InChIKey is DGCDJAHFORJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O6/c1-4-17(3)31-16-20(28)23-8-12-25(13-9-23)21(29)24-10-6-22(7-11-24)19(27)15-30-14-18(26)5-2/h17H,4-16H2,1-3H3.
What are the key properties of 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one?
1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one has a molecular weight of 440.54 g/mol, XLogP of 0.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(2-butan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]butan-2-one is sourced from PubChem (CID 177357459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).